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PreprintCC BY-NC-ND 4.0arXiv

I4 complex acting as near-infrared emitter with a quantum memory in silicon

  • Miaomiao Han
  • Song Li
  • Gergő Thiering
  • Thomas Frauenheim
  • Peter Deák
  • Bing Huang
  • Adam Gali
Open at sourcePDFDOICite

Abstract

Silicon color centers emitting in the near infrared offer a route to spin--photon interfaces compatible with mature complementary metal--oxide--semiconductor fabrication. A key unresolved candidate is the X-line at 1039.7 meV in the photoluminescence (PL) spectrum, long attributed to a complex of four self-interstitials (I4), yet whose microscopic structure and spin properties have remained controversial and uncharacterized at a predictive level. Using hybrid-functional (HSE06) density functional theory, we unambiguously establish the bare I4 complex as the origin of the X-line: our calculations quantitatively reproduce the zero-phonon line, the complete phonon sideband structure---identifying the prominent secondary peaks as one- and two-phonon replicas of strongly coupled quasi-local modes---and the EPR hyperfine constants. The charge transition level is found at VBM+0.08~eV, conclusively ruling out the previously proposed association with the B3 EPR center and its correlated deep donor level. Most significantly, we identify a metastable spin-1 triplet excited state separated from the singlet by ∼1.6~meV, consistent with the NL51 EPR signal. The D2d symmetry of the defect suppresses intersystem crossing and phosphorescence by first-order spin--orbit coupling, implying an exceptionally long spin--lattice relaxation time. Combined with a spectrally resolvable zero-field splitting and near-infrared emission, the triplet state of the I4 complex constitutes a viable spin quantum memory intrinsic to silicon.

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Cite

BibTeXRIS
BibTeX
@misc{han2026complex,
  title = {{I$_4$ complex acting as near-infrared emitter with a quantum memory in silicon}},
  author = {Miaomiao Han and Song Li and Gergő Thiering and Thomas Frauenheim and Peter Deák and Bing Huang and Adam Gali},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.39713},
  eprint = {2610.39713},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.39713},
  note = {CC BY-NC-ND 4.0},
}
RIS
TY  - UNPB
TI  - I_4 complex acting as near-infrared emitter with a quantum memory in silicon
AU  - Miaomiao Han
AU  - Song Li
AU  - Gergő Thiering
AU  - Thomas Frauenheim
AU  - Peter Deák
AU  - Bing Huang
AU  - Adam Gali
PY  - 2026
DA  - 2026/10/29
PB  - arXiv
DO  - 10.48550/arxiv.2610.39713
UR  - https://arxiv.org/abs/2610.39713
AB  - Silicon color centers emitting in the near infrared offer a route to spin--photon interfaces compatible with mature complementary metal--oxide--semiconductor fabrication. A key unresolved candidate is the X-line at 1039.7 meV in the photoluminescence (PL) spectrum, long attributed to a complex of four self-interstitials (I_4), yet whose microscopic structure and spin properties have remained controversial and uncharacterized at a predictive level. Using hybrid-functional (HSE06) density functional theory, we unambiguously establish the bare I_4 complex as the origin of the X-line: our calculations quantitatively reproduce the zero-phonon line, the complete phonon sideband structure---identifying the prominent secondary peaks as one- and two-phonon replicas of strongly coupled quasi-local modes---and the EPR hyperfine constants. The charge transition level is found at VBM+0.08~eV, conclusively ruling out the previously proposed association with the B3 EPR center and its correlated deep donor level. Most significantly, we identify a metastable spin-1 triplet excited state separated from the singlet by ∼1.6~meV, consistent with the NL51 EPR signal. The D_2d symmetry of the defect suppresses intersystem crossing and phosphorescence by first-order spin--orbit coupling, implying an exceptionally long spin--lattice relaxation time. Combined with a spectrally resolvable zero-field splitting and near-infrared emission, the triplet state of the I_4 complex constitutes a viable spin quantum memory intrinsic to silicon.
ER  -